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MMsINC code: MMs02491896

Type: Neutral
Formula: C₁₁H₁₄N₄O₇

SMILES:

OCCN(CCO)c1cc(C(=O)N)c([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C11H14N4O7/c12-11(18)7-5-9(13(1-3-16)2-4-17)10(15(21)22)6-8(7)14(19)20/h5-6,16-17H,1-4H2,(H2,12,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.342 kcal/mol

Physical Properties
Molecular Weight: 314.254 g/mol	logS: -2.73979	SlogP: -0.6071	Reactive groups: 0

Topological Properties
Globularity: 0.223215	Sterimol/B1: 3.60675	Sterimol/B2: 3.86316	Sterimol/B3: 4.60454
Sterimol/B4: 6.15723	Sterimol/L: 12.6215

Surface and Volume Properties
Accessible surface: 481.948	Positive charged surface: 291.563	Negative charged surface: 190.385	Volume: 251.375
Hydrophobic surface: 173.051	Hydrophilic surface: 308.897

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.